2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate

C15H19O5- — CID 23341427

IUPAC2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate
SMILESCOC(=O)C(Cc1ccc(O)c(C(C)(C)C)c1)C(=O)[O-]
InChIInChI=1S/C15H20O5/c1-15(2,3)11-8-9(5-6-12(11)16)7-10(13(17)18)14(19)20-4/h5-6,8,10,16H,7H2,1-4H3,(H,17,18)/p-1
InChIKeyYIJRLDPXKIUELJ-UHFFFAOYSA-M
MW279.31 g/mol
LogP0.77
Rot. Bonds4

About 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate

2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate (PubChem CID 23341427) has the molecular formula C15H19O5- and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate
PubChem CID23341427
Molecular FormulaC15H19O5-
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate
SMILESCOC(=O)C(Cc1ccc(O)c(C(C)(C)C)c1)C(=O)[O-]
InChIInChI=1S/C15H20O5/c1-15(2,3)11-8-9(5-6-12(11)16)7-10(13(17)18)14(19)20-4/h5-6,8,10,16H,7H2,1-4H3,(H,17,18)/p-1
InChIKeyYIJRLDPXKIUELJ-UHFFFAOYSA-M
XLogP0.77
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate
CID 87626930
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate
CID 18414820
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
(Z)-3-[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4,4-trimethylpent-2-enoate
CID 6432878
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
bis(2-tert-butyl-4-ethylphenol);methane
CID 174954816

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate?
The IUPAC name of 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate (CID 23341427) is 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate.
What is the SMILES notation for 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate?
The canonical SMILES for 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate is COC(=O)C(Cc1ccc(O)c(C(C)(C)C)c1)C(=O)[O-].
What is the InChIKey of 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate?
The InChIKey is YIJRLDPXKIUELJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O5/c1-15(2,3)11-8-9(5-6-12(11)16)7-10(13(17)18)14(19)20-4/h5-6,8,10,16H,7H2,1-4H3,(H,17,18)/p-1.
What are the key properties of 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate?
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate has a molecular weight of 279.31 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate is sourced from PubChem (CID 23341427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).